#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:18:07 +0100 (lun 21 de mar de 2016) $
#$Revision: 178379 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/01/4020127.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_4020127
loop_
_publ_author_name
'Maryiam Qadir'
'Jonathan Cobb'
'Peter W. Sheldrake'
'Neil Whittall'
'Andrew J. P. White'
'King Kuok (Mimi) Hii'
'Peter N. Horton'
'Michael B. Hursthouse'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1552
_journal_page_last               1557
_journal_paper_doi               10.1021/jo048117j
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C19 H21 N O'
_chemical_formula_sum            'C19 H21 N O'
_chemical_formula_weight         279.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.901(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3938(4)
_cell_length_b                   14.0951(6)
_cell_length_c                   9.4791(4)
_cell_measurement_reflns_used    3220
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1520.36(11)
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11654
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_ls_extinction_coef       0.040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+0.2435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                2526
_reflns_number_total             3442
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.79915(11) 0.56220(8) -0.25020(13) 0.0206(3) Uani 1 1 d . . .
C2 C 0.69601(11) 0.53337(9) -0.32339(13) 0.0235(3) Uani 1 1 d . . .
C3 C 0.69713(14) 0.53022(10) -0.47023(14) 0.0327(3) Uani 1 1 d . . .
H3 H 0.6283 0.5099 -0.5225 0.039 Uiso 1 1 calc R . .
C4 C 0.79458(15) 0.55557(10) -0.54252(15) 0.0388(4) Uani 1 1 d . . .
H4 H 0.7925 0.5526 -0.6427 0.047 Uiso 1 1 calc R . .
C5 C 0.89531(14) 0.58536(10) -0.46772(16) 0.0351(4) Uani 1 1 d . . .
H5 H 0.9626 0.6038 -0.5163 0.042 Uiso 1 1 calc R . .
C6 C 0.89750(12) 0.58813(9) -0.32241(14) 0.0273(3) Uani 1 1 d . . .
H6 H 0.9669 0.6079 -0.2709 0.033 Uiso 1 1 calc R . .
C7 C 0.58538(12) 0.50791(9) -0.25101(15) 0.0280(3) Uani 1 1 d . . .
H7A H 0.6070 0.4825 -0.1558 0.034 Uiso 1 1 calc R . .
H7B H 0.5436 0.4572 -0.3055 0.034 Uiso 1 1 calc R . .
C8 C 0.50185(12) 0.59272(10) -0.23632(16) 0.0333(3) Uani 1 1 d . . .
H8A H 0.4779 0.6163 -0.3319 0.040 Uiso 1 1 calc R . .
H8B H 0.4302 0.5705 -0.1916 0.040 Uiso 1 1 calc R . .
C9 C 0.55465(12) 0.67496(10) -0.14968(15) 0.0307(3) Uani 1 1 d . . .
H9A H 0.4965 0.7271 -0.1495 0.037 Uiso 1 1 calc R . .
H9B H 0.6245 0.6988 -0.1966 0.037 Uiso 1 1 calc R . .
C10 C 0.59120(12) 0.64967(10) 0.00412(15) 0.0315(3) Uani 1 1 d . . .
H10A H 0.5302 0.6735 0.0660 0.038 Uiso 1 1 calc R . .
H10B H 0.5934 0.5797 0.0133 0.038 Uiso 1 1 calc R . .
C11 C 0.70967(13) 0.68932(9) 0.05676(14) 0.0292(3) Uani 1 1 d . . .
H11A H 0.7278 0.6652 0.1535 0.035 Uiso 1 1 calc R . .
H11B H 0.7033 0.7592 0.0628 0.035 Uiso 1 1 calc R . .
C12 C 0.81266(11) 0.66479(9) -0.03487(14) 0.0254(3) Uani 1 1 d . . .
H12A H 0.8152 0.7120 -0.1120 0.031 Uiso 1 1 calc R . .
H12B H 0.8867 0.6708 0.0237 0.031 Uiso 1 1 calc R . .
C13 C 0.82263(11) 0.49250(9) -0.01185(13) 0.0232(3) Uani 1 1 d . . .
C14 C 0.82320(11) 0.39510(9) -0.07571(13) 0.0222(3) Uani 1 1 d . . .
C15 C 0.75011(12) 0.32734(9) -0.01995(14) 0.0277(3) Uani 1 1 d . . .
H15 H 0.6996 0.3447 0.0525 0.033 Uiso 1 1 calc R . .
C16 C 0.74997(12) 0.23458(10) -0.06885(15) 0.0313(3) Uani 1 1 d . . .
H16 H 0.6994 0.1889 -0.0303 0.038 Uiso 1 1 calc R . .
C17 C 0.82340(13) 0.20892(10) -0.17351(16) 0.0330(3) Uani 1 1 d . . .
H17 H 0.8232 0.1456 -0.2077 0.040 Uiso 1 1 calc R . .
C18 C 0.89730(13) 0.27562(10) -0.22854(15) 0.0334(3) Uani 1 1 d . . .
H18 H 0.9481 0.2577 -0.3004 0.040 Uiso 1 1 calc R . .
C19 C 0.89818(12) 0.36836(9) -0.18021(14) 0.0272(3) Uani 1 1 d . . .
H19 H 0.9497 0.4136 -0.2182 0.033 Uiso 1 1 calc R . .
N1 N 0.80774(9) 0.56857(7) -0.09810(11) 0.0208(3) Uani 1 1 d . . .
O1 O 0.83249(10) 0.50186(6) 0.11739(10) 0.0345(3) Uani 1 1 d . . .
