<i>rac</i>-3-(4-Chlorophenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
Paramasivam, S.; Srinivasan, J.; Seshadri, P.R.; Bakthadoss, M.; Acta Crystallographica Section E 69 (2013) o716–; doi:10.1107/S1600536813009653

data_2237922
_publ_section_title
;
 <i>rac</i>-3-(4-Chlorophenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
;
_journal_coeditor_code           KP2448
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o716
_journal_paper_doi               10.1107/S1600536813009653
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H11 Cl N2 O2'
_chemical_formula_moiety         'C17 H11 Cl N2 O2'
_chemical_formula_sum            'C17 H11 Cl N2 O2'
_chemical_formula_weight         310.73
_chemical_name_systematic
<i>rac</i>-3-(4-Chlorophenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
_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                 101.1750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7891(2)
_cell_length_b                   13.9921(3)
_cell_length_c                   15.1788(3)
_cell_measurement_reflns_used    3541
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.00
_cell_volume                     1414.55(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13620
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.9211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0417
_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/[\s^2^(Fo^2^)+(0.0796P)^2^+0.2931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                2865
_reflns_number_total             3541
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2448.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237922
_cod_database_fobs_code          2237922