Crystal polymorphs of 6-[(phenylcarbamoyl)oxy]hexa-2,4-diyn-1-yl isonicotinate
Yamamoto, Ryo; Minami, Shoma; Okuno, Tsunehisa; Acta Crystallographica Section C 74 (2018) 876–881; doi:10.1107/S2053229618009373

data_2021808
_publ_section_title
;
 Crystal polymorphs of 6-[(phenylcarbamoyl)oxy]hexa-2,4-diyn-1-yl
 isonicotinate
;
_journal_coeditor_code           KY3145
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              876
_journal_page_last               881
_journal_paper_doi               10.1107/S2053229618009373
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C19 H14 N2 O4'
_chemical_formula_moiety         'C19 H14 N2 O4'
_chemical_formula_sum            'C19 H14 N2 O4'
_chemical_formula_weight         334.33
_chemical_name_common
;
6-[(Phenylcarbamoyl)oxy]hexa-2,4-diyn-1-yl isonicotinate
;
_chemical_name_systematic
;
6-[(Phenylcarbamoyl)oxy]hexa-2,4-diyn-1-yl pyridine-4-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.096(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   4.354(3)
_cell_length_b                   23.381(14)
_cell_length_c                   15.800(10)
_cell_measurement_reflns_used    5141
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.76
_cell_measurement_theta_min      2.17
_cell_volume                     1596.1(18)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXD (Schneider & Sheldrick, 2002)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.4875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                2925
_reflns_number_total             3652
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ky3145sup1.cif
_cod_data_source_block           4PyDAUrPh_I
_cod_original_cell_volume        1596.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021808
_cod_database_fobs_code          2021808