Crystal structure of (1aSR,3aRS,7aSR)-3a-but-2-ynyl-1a,2,3,3a,4,5- hexahydro-1H-cyclopropa[c]inden-6(7H)-one, C~14~H~18~O
Tzvetkov, N. T.; Neumann, B.; Stammler, H.-G.; Mattay, J.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 481–482; doi:

data_8102055
_publ_section_title
;
Crystal structure of (1aSR,3aRS,7aSR)-3a-but-2-ynyl-1a,2,3,3a,4,5-
hexahydro-1H-cyclopropa[c]inden-6(7H)-one, C~14~H~18~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              481
_journal_page_last               482
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C14 H18 O'
_chemical_formula_sum            'C14 H18 O'
_chemical_formula_weight         202.28
_chemical_name_systematic
; 
(1aSR,3aRS,7aSR)-3a-but-2-ynyl-1a,2,3,3a,4,5-hexahydro-1H-cyclopropa[c]inden-
6(7H)-one, C14H18O 
;
_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                 98.6400(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7800(4)
_cell_length_b                   7.1220(3)
_cell_length_c                   11.7670(7)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     1141.72(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo/Scalepak (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990) [4]'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997) [3]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997) [3]'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990) [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius kappaCCD'
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepak (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0640P)^2^+0.3846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                1575
_reflns_number_total             2012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1887.cff
_cod_data_source_block           niko01
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102055