#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:50:51 +0100 (jue 28 de nov de 2019) $
#$Revision: 244440 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/88/7238877.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7238877
loop_
_publ_author_name
'Wu, Jiaping'
'Shang, Yongjia'
'Wang, Cuie'
'He, Xinwei'
'Yan, Zhenglei'
'Hu, Manman'
'Zhou, Fuyin'
_publ_section_title
;
 Synthesis of 3,4-dihydro-2H-1,4-benzo[b]thiazine derivatives via
 DABCO-catalyzed one-pot three-component condensation reactions
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              4643
_journal_paper_doi               10.1039/c3ra00123g
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C22 H18 N2 O4 S'
_chemical_formula_weight         406.44
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.427(2)
_cell_length_b                   19.086(4)
_cell_length_c                   19.748(4)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.37
_cell_volume                     3930.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32048
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9730
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+1.4066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                3521
_reflns_number_total             4512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra00123g.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3929.9(14)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7238877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 1.09085(5) 0.23122(2) 0.62425(3) 0.06232(16) Uani 1 1 d .
O1 O 0.51884(18) 0.41797(9) 0.75305(9) 0.0955(5) Uani 1 1 d .
O2 O 0.39718(14) 0.40608(8) 0.66644(9) 0.0833(5) Uani 1 1 d .
O3 O 0.85367(14) 0.19897(8) 0.51654(6) 0.0700(4) Uani 1 1 d .
O4 O 0.56947(13) -0.08351(8) 0.56899(8) 0.0731(4) Uani 1 1 d .
N1 N 1.08759(13) 0.06909(7) 0.63890(7) 0.0503(3) Uani 1 1 d .
H1 H 1.0701 0.0300 0.6585 0.060 Uiso 1 1 calc R
N2 N 0.49489(16) 0.39311(8) 0.69801(9) 0.0615(4) Uani 1 1 d .
C1 C 1.20327(15) 0.10178(8) 0.65214(8) 0.0443(3) Uani 1 1 d .
C2 C 1.30927(16) 0.06271(10) 0.67269(9) 0.0527(4) Uani 1 1 d .
H2 H 1.3016 0.0144 0.6773 0.063 Uiso 1 1 calc R
C3 C 1.42533(17) 0.09437(11) 0.68635(10) 0.0618(5) Uani 1 1 d .
H3 H 1.4947 0.0674 0.7005 0.074 Uiso 1 1 calc R
C4 C 1.43877(18) 0.16604(12) 0.67911(10) 0.0653(5) Uani 1 1 d .
H4 H 1.5174 0.1873 0.6875 0.078 Uiso 1 1 calc R
C5 C 1.33537(17) 0.20549(10) 0.65950(10) 0.0576(4) Uani 1 1 d .
H5 H 1.3444 0.2537 0.6548 0.069 Uiso 1 1 calc R
C6 C 1.21702(15) 0.17437(9) 0.64652(8) 0.0465(4) Uani 1 1 d .
C7 C 0.95532(16) 0.17118(9) 0.62104(8) 0.0473(4) Uani 1 1 d .
H7 H 0.9205 0.1650 0.6667 0.057 Uiso 1 1 calc R
C8 C 0.85683(16) 0.20832(9) 0.57707(8) 0.0482(4) Uani 1 1 d .
C9 C 0.76422(15) 0.25721(8) 0.61024(8) 0.0428(3) Uani 1 1 d .
C10 C 0.77783(16) 0.27847(9) 0.67704(8) 0.0519(4) Uani 1 1 d .
H10 H 0.8465 0.2621 0.7025 0.062 Uiso 1 1 calc R
C11 C 0.69058(17) 0.32368(9) 0.70598(9) 0.0537(4) Uani 1 1 d .
H11 H 0.7001 0.3387 0.7505 0.064 Uiso 1 1 calc R
C12 C 0.58937(15) 0.34582(8) 0.66716(9) 0.0467(4) Uani 1 1 d .
C13 C 0.57221(16) 0.32598(9) 0.60100(9) 0.0502(4) Uani 1 1 d .
H13 H 0.5023 0.3419 0.5762 0.060 Uiso 1 1 calc R
C14 C 0.66147(16) 0.28175(9) 0.57232(8) 0.0484(4) Uani 1 1 d .
H14 H 0.6528 0.2683 0.5273 0.058 Uiso 1 1 calc R
C15 C 0.99512(15) 0.09957(8) 0.59254(8) 0.0449(4) Uani 1 1 d .
H15 H 1.0356 0.1062 0.5482 0.054 Uiso 1 1 calc R
C16 C 0.88111(15) 0.05117(9) 0.58506(8) 0.0451(4) Uani 1 1 d .
C17 C 0.81279(17) 0.02792(10) 0.64108(9) 0.0516(4) Uani 1 1 d .
H17 H 0.8372 0.0426 0.6841 0.062 Uiso 1 1 calc R
C18 C 0.70928(17) -0.01650(10) 0.63405(9) 0.0547(4) Uani 1 1 d .
H18 H 0.6642 -0.0311 0.6722 0.066 Uiso 1 1 calc R
C19 C 0.67243(16) -0.03928(9) 0.57087(9) 0.0519(4) Uani 1 1 d .
C20 C 0.73914(18) -0.01678(10) 0.51438(9) 0.0569(4) Uani 1 1 d .
H20 H 0.7150 -0.0318 0.4714 0.068 Uiso 1 1 calc R
C21 C 0.84173(17) 0.02811(10) 0.52211(9) 0.0525(4) Uani 1 1 d .
H21 H 0.8857 0.0433 0.4838 0.063 Uiso 1 1 calc R
C22 C 0.5316(2) -0.11129(13) 0.50514(13) 0.0815(7) Uani 1 1 d .
H22A H 0.5111 -0.0735 0.4749 0.122 Uiso 1 1 calc R
H22B H 0.4575 -0.1406 0.5110 0.122 Uiso 1 1 calc R
H22C H 0.6005 -0.1385 0.4865 0.122 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C6 S1 C7 101.58(8)
C19 O4 C22 118.18(16)
C1 N1 C15 121.19(13)
C1 N1 H1 119.4
C15 N1 H1 119.4
O1 N2 O2 123.45(17)
O1 N2 C12 118.33(17)
O2 N2 C12 118.22(17)
N1 C1 C2 120.35(15)
N1 C1 C6 121.45(14)
C2 C1 C6 118.19(15)
C3 C2 C1 121.22(17)
C3 C2 H2 119.4
C1 C2 H2 119.4
C2 C3 C4 120.14(18)
C2 C3 H3 119.9
C4 C3 H3 119.9
C5 C4 C3 119.54(18)
C5 C4 H4 120.2
C3 C4 H4 120.2
C4 C5 C6 120.95(18)
C4 C5 H5 119.5
C6 C5 H5 119.5
C5 C6 C1 119.93(16)
C5 C6 S1 116.42(13)
C1 C6 S1 123.65(13)
C8 C7 C15 112.85(13)
C8 C7 S1 104.52(11)
C15 C7 S1 111.30(11)
C8 C7 H7 109.3
C15 C7 H7 109.3
S1 C7 H7 109.3
O3 C8 C9 120.54(15)
O3 C8 C7 120.95(15)
C9 C8 C7 118.51(14)
C10 C9 C14 119.55(15)
C10 C9 C8 122.24(14)
C14 C9 C8 118.22(14)
C11 C10 C9 120.66(16)
C11 C10 H10 119.7
C9 C10 H10 119.7
C12 C11 C10 117.98(16)
C12 C11 H11 121.0
C10 C11 H11 121.0
C11 C12 C13 123.22(15)
C11 C12 N2 118.28(16)
C13 C12 N2 118.51(15)
C12 C13 C14 118.18(15)
C12 C13 H13 120.9
C14 C13 H13 120.9
C13 C14 C9 120.39(16)
C13 C14 H14 119.8
C9 C14 H14 119.8
N1 C15 C16 109.81(13)
N1 C15 C7 107.78(13)
C16 C15 C7 111.53(13)
N1 C15 H15 109.2
C16 C15 H15 109.2
C7 C15 H15 109.2
C21 C16 C17 117.56(16)
C21 C16 C15 121.07(14)
C17 C16 C15 121.36(15)
C18 C17 C16 121.17(16)
C18 C17 H17 119.4
C16 C17 H17 119.4
C19 C18 C17 120.26(16)
C19 C18 H18 119.9
C17 C18 H18 119.9
O4 C19 C18 116.06(16)
O4 C19 C20 124.42(17)
C18 C19 C20 119.53(16)
C21 C20 C19 119.58(16)
C21 C20 H20 120.2
C19 C20 H20 120.2
C20 C21 C16 121.89(16)
C20 C21 H21 119.1
C16 C21 H21 119.1
O4 C22 H22A 109.5
O4 C22 H22B 109.5
H22A C22 H22B 109.5
O4 C22 H22C 109.5
H22A C22 H22C 109.5
H22B C22 H22C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C6 1.7610(17)
S1 C7 1.8205(18)
O1 N2 1.212(2)
O2 N2 1.220(2)
O3 C8 1.209(2)
O4 C19 1.366(2)
O4 C22 1.424(3)
N1 C1 1.383(2)
N1 C15 1.451(2)
N1 H1 0.8600
N2 C12 1.469(2)
C1 C2 1.394(2)
C1 C6 1.397(2)
C2 C3 1.379(3)
C2 H2 0.9300
C3 C4 1.382(3)
C3 H3 0.9300
C4 C5 1.371(3)
C4 H4 0.9300
C5 C6 1.393(2)
C5 H5 0.9300
C7 C8 1.520(2)
C7 C15 1.535(2)
C7 H7 0.9800
C8 C9 1.494(2)
C9 C10 1.387(2)
C9 C14 1.389(2)
C10 C11 1.378(2)
C10 H10 0.9300
C11 C12 1.371(2)
C11 H11 0.9300
C12 C13 1.372(2)
C13 C14 1.378(2)
C13 H13 0.9300
C14 H14 0.9300
C15 C16 1.513(2)
C15 H15 0.9800
C16 C21 1.381(2)
C16 C17 1.389(2)
C17 C18 1.379(3)
C17 H17 0.9300
C18 C19 1.376(3)
C18 H18 0.9300
C19 C20 1.383(2)
C20 C21 1.379(3)
C20 H20 0.9300
C21 H21 0.9300
C22 H22A 0.9600
C22 H22B 0.9600
C22 H22C 0.9600
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C15 N1 C1 C2 -153.98(15)
C15 N1 C1 C6 27.1(2)
N1 C1 C2 C3 -179.78(16)
C6 C1 C2 C3 -0.8(3)
C1 C2 C3 C4 -0.7(3)
C2 C3 C4 C5 1.2(3)
C3 C4 C5 C6 -0.2(3)
C4 C5 C6 C1 -1.3(3)
C4 C5 C6 S1 178.11(15)
N1 C1 C6 C5 -179.27(15)
C2 C1 C6 C5 1.8(2)
N1 C1 C6 S1 1.4(2)
C2 C1 C6 S1 -177.57(12)
C7 S1 C6 C5 -174.25(13)
C7 S1 C6 C1 5.11(16)
C6 S1 C7 C8 -158.80(11)
C6 S1 C7 C15 -36.69(13)
C15 C7 C8 O3 -29.7(2)
S1 C7 C8 O3 91.35(18)
C15 C7 C8 C9 150.69(14)
S1 C7 C8 C9 -88.22(15)
O3 C8 C9 C10 -168.92(18)
C7 C8 C9 C10 10.7(2)
O3 C8 C9 C14 11.1(2)
C7 C8 C9 C14 -169.32(15)
C14 C9 C10 C11 -0.1(3)
C8 C9 C10 C11 179.96(16)
C9 C10 C11 C12 1.1(3)
C10 C11 C12 C13 -1.0(3)
C10 C11 C12 N2 179.04(16)
O1 N2 C12 C11 9.7(2)
O2 N2 C12 C11 -171.35(17)
O1 N2 C12 C13 -170.30(18)
O2 N2 C12 C13 8.7(2)
C11 C12 C13 C14 -0.2(3)
N2 C12 C13 C14 179.81(15)
C12 C13 C14 C9 1.2(2)
C10 C9 C14 C13 -1.1(2)
C8 C9 C14 C13 178.86(15)
C1 N1 C15 C16 177.19(14)
C1 N1 C15 C7 -61.13(18)
C8 C7 C15 N1 -179.37(13)
S1 C7 C15 N1 63.47(15)
C8 C7 C15 C16 -58.77(18)
S1 C7 C15 C16 -175.92(11)
N1 C15 C16 C21 -125.04(17)
C7 C15 C16 C21 115.56(17)
N1 C15 C16 C17 54.5(2)
C7 C15 C16 C17 -64.9(2)
C21 C16 C17 C18 -0.1(3)
C15 C16 C17 C18 -179.67(15)
C16 C17 C18 C19 0.7(3)
C22 O4 C19 C18 -176.94(18)
C22 O4 C19 C20 3.3(3)
C17 C18 C19 O4 179.56(16)
C17 C18 C19 C20 -0.6(3)
O4 C19 C20 C21 179.86(17)
C18 C19 C20 C21 0.1(3)
C19 C20 C21 C16 0.5(3)
C17 C16 C21 C20 -0.5(3)
C15 C16 C21 C20 179.09(16)
