13-Methyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl 2-chloroacetate
Ji-Zhong Yan; Jian Li; Guo-Wu Rao; Acta Crystallographica Section E 62 (2006) o2442–o2443; doi:10.1107/S1600536806018708

data_2209335
_publ_section_title
;13-Methyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl
 2-chloroacetate
;
_journal_coeditor_code           TK2040
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2442
_journal_page_last               o2443
_journal_paper_doi               10.1107/S1600536806018708
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H25 Cl O3'
_chemical_formula_moiety         'C20 H25 Cl O3'
_chemical_formula_sum            'C20 H25 Cl O3'
_chemical_formula_weight         348.85
_chemical_name_systematic
;
13-Methyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-
1H-cyclopenta[a]phenanthren-17-yl 2-chloroacetate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.499(2)
_cell_length_b                   15.365(5)
_cell_length_c                   15.647(4)
_cell_measurement_reflns_used    13502
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1802.9(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1993)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17271
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             744.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details 'Flack (1983), with 1758 Friedel pairs'
_refine_ls_abs_structure_Flack   0.054(5)
_refine_ls_extinction_coef       112(15)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4116
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0800\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                2498
_reflns_number_total             4116
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2040.cif
_cod_data_source_block           I
_cod_database_code               2209335
_cod_database_fobs_code          2209335