Crystal structure of 4-(4-((3-bromophenyl)amino)-6-(tert-butyl)-3-(2-hydroxypropan-2-yl)cinnolin-8-yl)-2-methylbut-3-yn-2-ol, C26H30BrN3O2
Yuan, Yue-Hua; Yin, Qiang-Feng; Tian, Mao-Zhong; Feng, Feng; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1211–1213; doi:10.1515/ncrs-2016-0138

data_8107148
_publ_section_title
;
 Crystal structure of
 4-(4-((3-bromophenyl)amino)-6-(tert-butyl)-3-(2-hydroxypropan-2-yl)cinnolin-8-yl)-2-methylbut-3-yn-2-ol,
 C26H30BrN3O2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1211
_journal_page_last               1213
_journal_paper_doi               10.1515/ncrs-2016-0138
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C26 H30 Br N3 O2'
_chemical_formula_sum            'C26 H30 Br N3 O2'
_chemical_formula_weight         496.44
_chemical_name_systematic
; 
(E)-2,2'-(3-((3-bromophenyl)imino)-5-(tert-butyl)-3H-pyrrolo [3,2,1-ij]
cinnoline-2,8-diyl)bis(prop-an-2-ol)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.05(3)
_cell_angle_beta                 107.04(3)
_cell_angle_gamma                93.96(3)
_cell_formula_units_Z            4
_cell_length_a                   12.257(3)
_cell_length_b                   12.451(3)
_cell_length_c                   17.325(3)
_cell_measurement_reflns_used    7548
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.23
_cell_volume                     2517.5(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 Ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-cocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28966
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.9366
_exptl_absorpt_correction_T_min  0.7772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+4.9781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                7908
_reflns_number_total             9336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0138_suppl.cif
_cod_data_source_block           mx2759
_cod_original_cell_volume        2517.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107148