7-Chloro-3-(4-methylphenylsulfonyl)pyrrolo[1,2-<i>c</i>]pyrimidine
Narayan, Easha; Fu, Liangfeng; Gribble, Gordon W.; Kaur, Manpreet; Jasinski, Jerry P.; IUCrData 5 (2020) x200382–; doi:10.1107/S241431462000382X

data_1557619
_publ_section_title
;
 7-Chloro-3-(4-methylphenylsulfonyl)pyrrolo[1,2-<i>c</i>]pyrimidine
;
_journal_coeditor_code           HB4342
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x200382
_journal_paper_doi               10.1107/S241431462000382X
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C14 H11 Cl N2 O2 S'
_chemical_formula_moiety         'C14 H11 Cl N2 O2 S'
_chemical_formula_sum            'C14 H11 Cl N2 O2 S'
_chemical_formula_weight         306.76
_chemical_name_systematic
;
7-Chloro-3-(4-methylphenylsulfonyl)pyrrolo[1,2-<i>c</i>]pyrimidine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                102.192(7)
_cell_angle_beta                 99.616(6)
_cell_angle_gamma                104.149(6)
_cell_formula_units_Z            2
_cell_length_a                   7.2285(5)
_cell_length_b                   7.2385(5)
_cell_length_c                   13.7586(11)
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4400
_cell_measurement_theta_min      6.4840
_cell_volume                     663.91(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku-Oxford Diffraction Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3839
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.216
_diffrn_reflns_theta_min         3.377
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74818
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.312
_refine_ls_extinction_coef       0.0018(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/1 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2177
_reflns_number_total             2498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4342sup1.cif
_cod_data_source_block           I
_cod_database_code               1557619
_cod_database_fobs_code          1557619
_shelx_hkl_checksum              76476
_shelx_res_checksum              29536