#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003639
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1310
_journal_page_last    	1314
_publ_section_title
;
Keto and Enol Tautomers of 4-Benzoyl-3-methyl-1-phenyl-5(2H)-pyrazolone
;
_chemical_formula_sum    	'C17 H14 N2 O2'
_chemical_formula_weight    	278.31
_cell_length_a    	14.298(3)
_cell_length_b    	14.400(3)
_cell_length_c    	27.187(3)
_cell_angle_alpha    	90
_cell_angle_beta    	91.54(1)
_cell_angle_gamma    	90
_cell_volume    	5595.5(18)
_cell_formula_units_Z    	16
_exptl_crystal_density_diffrn    	1.321
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.54178
_cell_measurement_reflns_used    	16
_cell_measurement_theta_min    	20.05
_cell_measurement_theta_max    	20.77
_exptl_absorpt_coefficient_mu    	0.713
_cell_measurement_temperature    	296(1)
_exptl_crystal_description    	Prismatic
_exptl_crystal_size_max    	0.30
_exptl_crystal_size_mid    	0.30
_exptl_crystal_size_min    	0.15
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	Yellow
_chemical_compound_source    	?
_diffrn_measurement_device    	'Rigaku AFC-5R'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3875
_reflns_number_total    	3693
_reflns_number_observed    	2541
_reflns_observed_criterion    	'I>3\s(I)'
_diffrn_reflns_av_R_equivalents    	0.012
_diffrn_reflns_theta_max    	55
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	15
_diffrn_reflns_limit_k_min    	-15
_diffrn_reflns_limit_k_max    	0
_diffrn_reflns_limit_l_min    	-28
_diffrn_reflns_limit_l_max    	28
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	150
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.038
_refine_ls_wR_factor_obs    	0.056
_refine_ls_goodness_of_fit_obs    	1.21
_refine_ls_number_reflns    	2541
_refine_ls_number_parameters    	380
_refine_ls_hydrogen_treatment    	noref
_refine_ls_weighting_scheme    	'w=1/[\s^2^(F~o~)]'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.16
_refine_diff_density_min    	-0.18
_refine_ls_extinction_method    	'secondary'
_refine_ls_extinction_coef    	'4.9E-07'
_atom_type_scat_source    	IntTabIV
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    O(1a) .1304(1) 1.0063(1) .05686(6) 4.47(5)
    O(2a) .1225(2) 1.0446(1) -.03899(6) 5.07(5)
    N(1a) .1276(2) .8460(1) .06650(7) 3.67(5)
    N(2a) .1234(2) .7662(2) .03790(8) 3.92(6)
    C(5a) .1306(2) .9219(2) .03759(9) 3.49(6)
    C(4a) .1306(2) .8932(2) -.01120(8) 3.24(6)
    C(3a) .1254(2) .7940(2) -.00805(9) 3.45(6)
    C(6a) .1216(2) .7211(2) -.04703(10) 4.41(7)
    C(7a) .1282(2) .9608(2) -.05000(9) 3.51(6)
    C(1"a) .1308(2) .9372(2) -.10319(9) 3.26(6)
    C(2"a) .0716(2) .9852(2) -.13553(10) 4.30(7)
    C(3"a) .0733(2) .9676(2) -.1852(1) 5.17(8)
    C(4"a) .1348(2) .9036(2) -.2033(1) 5.26(8)
    C(5"a) .1949(2) .8568(2) -.1719(1) 4.95(8)
    C(6"a) .1929(2) .8731(2) -.12176(9) 3.97(7)
    C(1'a) .1234(2) .8394(2) .11851(9) 3.40(6)
    C(2'a) .1690(2) .9024(2) .14874(10) 4.25(7)
    C(3'a) .1620(2) .8944(2) .1988(1) 4.85(8)
    C(4'a) .1113(2) .8238(2) .2192(1) 4.91(8)
    C(5'a) .0675(2) .7605(2) .1889(1) 4.96(8)
    C(6'a) .0727(2) .7677(2) .13845(10) 4.23(7)
    O(1b) .1352(1) .7524(1) .43821(6) 4.28(5)
    O(2b) .1229(2) .8024(1) .53052(7) 5.30(5)
    N(1b) .1332(2) .5904(1) .43356(7) 3.70(5)
    N(2b) .1270(2) .5148(1) .46503(8) 3.96(6)
    C(5b) .1346(2) .6701(2) .45983(9) 3.49(6)
    C(4b) .1320(2) .6477(2) .50948(9) 3.41(6)
    C(3b) .1260(2) .5484(2) .50974(9) 3.54(6)
    C(6b) .1141(2) .4817(2) .55076(10) 4.37(7)
    C(7b) .1308(2) .7210(2) .54530(9) 3.60(6)
    C(1"b) .1374(2) .7047(2) .59947(9) 3.43(6)
    C(2"b) .0849(2) .7589(2) .6301(1) 4.54(7)
    C(3"b) .0902(2) .7463(2) .6805(1) 5.31(8)
    C(4"b) .1509(2) .6814(2) .7005(1) 5.36(8)
    C(5"b) .2063(2) .6299(2) .6703(1) 4.78(7)
    C(6"b) .1996(2) .6412(2) .61999(9) 3.96(7)
    C(1'b) .1306(2) .5754(2) .38176(9) 3.69(6)
    C(2'b) .1711(2) .6380(2) .35056(10) 4.39(7)
    C(3'b) .1669(2) .6214(2) .3003(1) 5.04(8)
    C(4'b) .1231(2) .5440(2) .2816(1) 5.28(8)
    C(5'b) .0837(2) .4815(2) .3132(1) 5.65(9)
    C(6'b) .0875(2) .4967(2) .3635(1) 4.74(8)
    H(1a) .1269 1.0494 .0242 ?
    H(6a) .0999 .6609 -.0343 ?
    H(6'a) .1836 .7122 -.0623 ?
    H(6"a) .0893 .7411 -.0784 ?
    H(2"a) .0265 1.0304 -.1223 ?
    H(3"a) .0285 .9988 -.2082 ?
    H(4"a) .1371 .8925 -.2383 ?
    H(5"a) .2413 .8129 -.1851 ?
    H(6a") .2372 .8402 -.0994 ?
    H(2'a) .2089 .9512 .1346 ?
    H(3'a) .1958 .9387 .2204 ?
    H(4'a) .1068 .8188 .2544 ?
    H(5'a) .0290 .7105 .2032 ?
    H(6a') .0388 .7232 .1170 ?
    H(1b) .1267 .8028 .4698 ?
    H(6b) .1082 .4211 .5393 ?
    H(6'b) .1571 .4849 .5769 ?
    H(6"b) .0664 .4999 .5774 ?
    H(2"b) .0417 .8056 .6156 ?
    H(3"b) .0487 .7821 .7023 ?
    H(4"b) .1560 .6741 .7356 ?
    H(5"b) .2517 .5857 .6852 ?
    H(6b") .2420 .6056 .5986 ?
    H(2'b) .2058 .6919 .3634 ?
    H(3'b) .1970 .6646 .2778 ?
    H(4'b) .1187 .5345 .2461 ?
    H(5'b) .0505 .4268 .2998 ?
    H(6b') .0589 .4523 .3857 ?
_cod_database_code 2003639