10-(2-Ethoxy-1,3-thiazol-5-yl)-10-hydroxyphenanthren-9(10<i>H</i>)-one
Fun, Hoong-Kun; Goh, Jia Hao; Liu, Yang; Zhang, Yan; Acta Crystallographica Section E 66 (2010) o2234–o2235; doi:10.1107/S1600536810031004

data_2227208
_publ_section_title
;
 10-(2-Ethoxy-1,3-thiazol-5-yl)-10-hydroxyphenanthren-9(10<i>H</i>)-one
;
_journal_coeditor_code           BT5320
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2234
_journal_page_last               o2235
_journal_paper_doi               10.1107/S1600536810031004
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H15 N O3 S'
_chemical_formula_moiety         'C19 H15 N O3 S'
_chemical_formula_sum            'C19 H15 N O3 S'
_chemical_formula_weight         337.38
_chemical_name_systematic
;
10-(2-Ethoxy-1,3-thiazol-5-yl)-10-hydroxyphenanthren-9(10<i>H</i>)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                106.863(2)
_cell_angle_beta                 97.746(2)
_cell_angle_gamma                104.667(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1386(4)
_cell_length_b                   9.6206(6)
_cell_length_c                   12.7743(8)
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.04
_cell_measurement_theta_min      3.03
_cell_volume                     791.42(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w 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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16288
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.197
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0860P)^2^+0.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                3811
_reflns_number_total             4157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5320.cif
_cod_data_source_block           I
_cod_original_cell_volume        791.41(8)
_cod_database_code               2227208
_cod_database_fobs_code          2227208