Crystal structure of 3-hydroxy-2-(4-(methylsulfonyl)-2-nitrobenzoyl)cyclohex-2-enone, C14H13NO7S
Yan-Jun Hou; Wen-Yi Chu; Jun Sui; Zhi-Zhong Sun; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 465–; doi:

data_8102745
_publ_section_title
;
 Crystal structure of
 3-hydroxy-2-(4-(methylsulfonyl)-2-nitrobenzoyl)cyclohex-2-enone,
 C14H13NO7S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              465
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C14 H13 N O7 S'
_chemical_formula_sum            'C14 H13 N O7 S'
_chemical_formula_weight         339.31
_chemical_name_systematic
; 
 3-hydroxy-2-(4-(methylsulfonyl)-2-nitrobenzoyl)cyclohex-2-enone
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4396(10)
_cell_length_b                   11.5371(11)
_cell_length_c                   12.3463(12)
_cell_measurement_reflns_used    5745
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.2797
_cell_measurement_theta_min      2.4207
_cell_volume                     1481.1(2)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL[5]
_computing_structure_refinement  SHELXL97[4]
_computing_structure_solution    SHELXS97[3]
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13872
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3664
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.6711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                3059
_reflns_number_total             3664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3034.cff
_cod_data_source_block           100114-4
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_database_code               8102745