1-Nitro-4-(1-propyn-1-yl)benzene
Campos Fernandez, Cristian Saul; Pineda, Leslie W.; Cabezas Pizarro, Jorge; IUCrData 4 (2019) x191585–; doi:10.1107/S2414314619015852

data_1556407
_publ_section_title
;
 1-Nitro-4-(1-propyn-1-yl)benzene
;
_journal_coeditor_code           HB4327
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191585
_journal_paper_doi               10.1107/S2414314619015852
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C9 H7 N O2'
_chemical_formula_moiety         'C9 H7 N O2'
_chemical_formula_sum            'C9 H7 N O2'
_chemical_formula_weight         161.16
_chemical_name_systematic
;
1-Nitro-4-(1-propyn-1-yl)benzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.738(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3633(13)
_cell_length_b                   12.0641(16)
_cell_length_c                   8.9185(19)
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.3963
_cell_measurement_theta_min      6.2847
_cell_volume                     769.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>shelXle</i> (H\"ubschle, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7605
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.188
_diffrn_reflns_theta_min         6.289
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.372
_refine_ls_extinction_coef       0.0025(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1002P)^2^+0.5352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                571
_reflns_number_total             717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4327sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1556407
_shelx_hkl_checksum              68283
_shelx_res_checksum              19987
_cod_database_fobs_code 1556407