#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:25:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210398.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_7210398
loop_
_publ_author_name
'Kumar, S. Sudalai'
'Nangia, Ashwini'
_publ_section_title
;
 A new conformational polymorph of N-acetyl-l-cysteine. The role of
 S--H⋯O and C--H⋯O interactions
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6498
_journal_paper_doi               10.1039/c3ce40879e
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C5 H9 N O3 S'
_chemical_formula_sum            'C5 H9 N O3 S'
_chemical_formula_weight         163.19
_chemical_melting_point          379
_chemical_name_common            NAC
_chemical_name_systematic        N-acetyl-L-cysteine
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.484(12)
_cell_angle_beta                 103.696(13)
_cell_angle_gamma                101.969(11)
_cell_formula_units_Z            1
_cell_length_a                   5.1041(7)
_cell_length_b                   5.9092(8)
_cell_length_c                   6.5261(10)
_cell_measurement_reflns_used    768
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.8070
_cell_measurement_theta_min      4.4030
_cell_volume                     184.34(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1129
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             86
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         937
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0522
_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)+(0.1155P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                887
_reflns_number_total             937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40879e.txt
_cod_data_source_block           NAC_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '379 K' was changed to '379' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        184.34(4)
_cod_database_code               7210398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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 0.61981(9) 0.41269(9) 0.49025(9) 0.0364(4) Uani 1 1 d .
O1 O 0.6978(8) 0.9253(6) 0.1883(5) 0.0411(9) Uani 1 1 d .
H1 H 0.6065 0.9190 0.0652 0.062 Uiso 1 1 calc R
O3 O 1.4068(8) 0.9151(7) 0.8019(6) 0.0407(9) Uani 1 1 d .
N1 N 1.0118(8) 0.9416(6) 0.5769(6) 0.0279(8) Uani 1 1 d .
H6 H 0.8741 1.0067 0.5535 0.033 Uiso 1 1 calc R
C3 C 0.9673(9) 0.5150(7) 0.4627(7) 0.0285(9) Uani 1 1 d .
H3 H 1.0999 0.5108 0.5951 0.034 Uiso 1 1 calc R
H4 H 0.9945 0.4071 0.3505 0.034 Uiso 1 1 calc R
C1 C 0.8446(10) 0.7689(7) 0.1919(8) 0.0299(10) Uani 1 1 d .
C4 C 1.2060(11) 1.0060(9) 0.7650(8) 0.0294(10) Uani 1 1 d .
O2 O 0.8450(12) 0.6379(7) 0.0362(7) 0.0538(12) Uani 1 1 d .
C2 C 1.0306(9) 0.7619(7) 0.4103(7) 0.0256(9) Uani 1 1 d .
H2 H 1.2229 0.7978 0.4000 0.031 Uiso 1 1 calc R
C5 C 1.1729(13) 1.1973(9) 0.9218(9) 0.0396(11) Uani 1 1 d .
H9 H 1.3025 1.3414 0.9241 0.059 Uiso 1 1 calc R
H7 H 1.2081 1.1555 1.0620 0.059 Uiso 1 1 calc R
H8 H 0.9868 1.2173 0.8797 0.059 Uiso 1 1 calc R
H5 H 0.709(16) 0.517(11) 0.665(12) 0.05(2) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0328(6) 0.0412(6) 0.0327(6) 0.0016(4) 0.0081(4) 0.0069(4)
O1 0.047(2) 0.054(2) 0.0237(18) 0.0014(15) -0.0064(16) 0.0350(19)
O3 0.037(2) 0.058(2) 0.0250(17) 0.0044(15) -0.0074(15) 0.0266(18)
N1 0.0286(18) 0.0350(18) 0.0208(18) 0.0023(14) -0.0019(15) 0.0203(16)
C3 0.029(2) 0.031(2) 0.031(2) 0.0069(16) 0.0081(18) 0.0184(17)
C1 0.033(3) 0.030(2) 0.026(2) 0.0034(18) 0.003(2) 0.0117(19)
C4 0.034(2) 0.033(2) 0.021(2) 0.0093(16) -0.0010(18) 0.0125(19)
O2 0.080(3) 0.058(2) 0.0254(18) -0.0025(17) 0.0031(19) 0.041(2)
C2 0.0220(19) 0.0309(19) 0.025(2) 0.0039(15) 0.0028(16) 0.0134(17)
C5 0.047(3) 0.039(2) 0.028(2) 0.0006(19) 0.003(2) 0.011(2)
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
C3 S1 H5 85(4)
C1 O1 H1 109.5
C4 N1 C2 121.0(4)
C4 N1 H6 119.5
C2 N1 H6 119.5
C2 C3 S1 114.7(3)
C2 C3 H3 108.6
S1 C3 H3 108.6
C2 C3 H4 108.6
S1 C3 H4 108.6
H3 C3 H4 107.6
O2 C1 O1 124.5(5)
O2 C1 C2 119.8(5)
O1 C1 C2 115.7(4)
O3 C4 N1 120.6(5)
O3 C4 C5 122.5(5)
N1 C4 C5 116.8(5)
N1 C2 C3 113.1(4)
N1 C2 C1 111.7(4)
C3 C2 C1 110.0(3)
N1 C2 H2 107.3
C3 C2 H2 107.3
C1 C2 H2 107.3
C4 C5 H9 109.5
C4 C5 H7 109.5
H9 C5 H7 109.5
C4 C5 H8 109.5
H9 C5 H8 109.5
H7 C5 H8 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C3 1.810(5)
S1 H5 1.17(7)
O1 C1 1.303(6)
O1 H1 0.8200
O3 C4 1.240(7)
N1 C4 1.341(7)
N1 C2 1.466(5)
N1 H6 0.8600
C3 C2 1.523(6)
C3 H3 0.9700
C3 H4 0.9700
C1 O2 1.207(7)
C1 C2 1.524(6)
C4 C5 1.501(8)
C2 H2 0.9800
C5 H9 0.9600
C5 H7 0.9600
C5 H8 0.9600
